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    Tiamulin Hydrogen Fumarate

    ACTIVE PHARMA INGREDIENTS

    FINISHED DOSAGE FORMULATIONS

    DIGITAL CONTENT

    MARKET PLACE

    REF. STANDARDS & IMPURITIES

    PharmaCompass
    $ API Ref.Price (USD/KG) : 39Xls

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    2D Structure
    Also known as: Tiamulin fumarate, 55297-96-6, Dtxsid901020751, Akos015896409
    Molecular Formula
    C32H51NO8S
    Molecular Weight
    609.8  g/mol
    InChI Key
    YXQXDXAHCSEVSD-LKNSULBJSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (E)-but-2-enedioic acid;[(2R,3S,4S,6R,8S,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[2-(diethylamino)ethylsulfanyl]acetate
    2.1.2 InChI
    InChI=1S/C28H47NO4S.C4H4O4/c1-8-26(6)17-22(33-23(31)18-34-16-15-29(9-2)10-3)27(7)19(4)11-13-28(20(5)25(26)32)14-12-21(30)24(27)28;5-3(6)1-2-4(7)8/h8,19-20,22,24-25,32H,1,9-18H2,2-7H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t19-,20+,22-,24-,25+,26-,27?,28?;/m1./s1
    2.1.3 InChI Key
    YXQXDXAHCSEVSD-LKNSULBJSA-N
    2.1.4 Canonical SMILES
    CCN(CC)CCSCC(=O)OC1CC(C(C(C23CCC(C1(C2C(=O)CC3)C)C)C)O)(C)C=C.C(=CC(=O)O)C(=O)O
    2.1.5 Isomeric SMILES
    CCN(CC)CCSCC(=O)O[C@@H]1C[C@@]([C@H]([C@@H](C23CC[C@H](C1([C@H]2C(=O)CC3)C)C)C)O)(C)C=C.C(=C/C(=O)O)\C(=O)O
    2.2 Synonyms
    2.2.1 MeSH Synonyms

    1. 2-(diethylaminoethyl)thioacetoxymutilin

    2. 81723 Hfu

    3. Dynamutilin

    4. Tiamulin

    5. Tiamulin Fumarate

    6. Tiamulin Fumarate (1:1), (3as-(3aalpha,4beta,5alpha,6alpha,8beta,9alpha,9abeta,10s*))-isomer

    7. Tiamulin Hydrochloride

    8. Tiamutin

    2.2.2 Depositor-Supplied Synonyms

    1. Tiamulin Fumarate

    2. 55297-96-6

    3. Dtxsid901020751

    4. Akos015896409

    2.3 Create Date
    2006-04-28
    3 Chemical and Physical Properties
    Molecular Weight 609.8 g/mol
    Molecular Formula C32H51NO8S
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count10
    Rotatable Bond Count12
    Exact Mass609.33353876 g/mol
    Monoisotopic Mass609.33353876 g/mol
    Topological Polar Surface Area167 Ų
    Heavy Atom Count42
    Formal Charge0
    Complexity889
    Isotope Atom Count0
    Defined Atom Stereocenter Count6
    Undefined Atom Stereocenter Count2
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2
    4 Pharmacology and Biochemistry
    4.1 MeSH Pharmacological Classification

    Anti-Bacterial Agents

    Substances that inhibit the growth or reproduction of BACTERIA. (See all compounds classified as Anti-Bacterial Agents.)